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Improved Modeling of Halogenated Ligand-Protein Interactions using the Drude Polarizable and CHARMM Additive Empirical Force Fields

Halogenated ligands can participate in nonbonding interactions with proteins via halogen bond (XB) or halogen-hydrogen bond donor (X-HBD) interactions. In the context of molecular dynamics (MD) simulations, the accuracy of the simulations depends strongly on the force field (FF) used. To assure good...

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Detalles Bibliográficos
Publicado en:J Chem Inf Model
Autores principales: Lin, Fang-Yu, MacKerell, Alexander D.
Formato: Artigo
Lenguaje:Inglês
Publicado: 2018
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC6349471/
https://ncbi.nlm.nih.gov/pubmed/30418023
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.8b00616
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